Tailoring electronic, optical, and thermoelectric properties of AlN-TiO2 and GaN-TiO2 heterostructures: A pathway to next-generation energy harvesting technologies
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11140%2F25%3A10506239" target="_blank" >RIV/00216208:11140/25:10506239 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=SY4kkbb0zK" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=SY4kkbb0zK</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cocom.2025.e01171" target="_blank" >10.1016/j.cocom.2025.e01171</a>
Alternative languages
Result language
angličtina
Original language name
Tailoring electronic, optical, and thermoelectric properties of AlN-TiO2 and GaN-TiO2 heterostructures: A pathway to next-generation energy harvesting technologies
Original language description
Combining Density functional theory (DFT) based calculations with Boltzman transport formalism, thermoelectric transport properties of semiconducting two-dimensional AlN-TiO2 and GaN-TiO2 van der Waal heterostructures are investigated in strain free and strained condition. We computed electronic, optical and thermoelectric properties of these heterostructures. We find that AlN-TiO2 heterostructure is direct band semiconductors having type-II band alignment in unstrained condition. While GaN-TiO2 heterostructure is indirect band gap semiconductor having type-II band alignment in unstrained condition. Transition from direct (indirect) to indirect (direct) band is observed in AlN-TiO2 (GaN-TiO2) with compressional strain. With strain the band alignment remains type-II for both compressive and tensile strain. For thermoelectric properties we have calculated the Seebeck coefficient (S), electrical conductivity per relaxation time (6/ti) and power factor (PF) at 300K. Analysis of the power factor revealed a preference for p-type doping under zero strain conditions, whereas changes in power factor values induced by strain underscored the potential for tuning the thermoelectric performance of these heterostructures.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational Condensed Matter
ISSN
2352-2143
e-ISSN
2352-2143
Volume of the periodical
45
Issue of the periodical within the volume
December
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
8
Pages from-to
e01171
UT code for WoS article
001619561600002
EID of the result in the Scopus database
2-s2.0-105021251318